Structure Database (LMSD)

Systematic Name
5β-pregnane-17α,20β,21-triol-3,11-dione
Synonyms
LM ID
LMST02030268
Formula
C21H32O5
Exact Mass
Calculate m/z
364.224975
Sum Composition
ST 21:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
BGXMFFHYDXHJOZ-RWWLUNCRSA-N
InChi (Click to copy)
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,17-18,22,25-26H,3-11H2,1-2H3/t12-,14+,15+,17-,18-,19+,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@](O)([C@@H](CO)O)[C@@]1(C)CC(=O)[C@]1([H])[C@@]3(C)CCC(=O)C[C@@]3([H])CC[C@@]21[H]

Other Databases

PubChem CID
171118652

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 361.09
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.72
Molar Refractivity 96.68

Admin

Created at
10th Aug 2022
Updated at
10th Aug 2022